methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate

C20H26N4O3+2 — CID 8545947

IUPACmethyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-15-6-7-16(20(26)27-2)13-17(15)22-19(25)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+2
InChIKeyIEPAMYCOJVAJSA-UHFFFAOYSA-P
MW370.45 g/mol
LogP-0.06
Rot. Bonds5

About methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8545947) has the molecular formula C20H26N4O3+2 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8545947
Molecular FormulaC20H26N4O3+2
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c1
InChIInChI=1S/C20H24N4O3/c1-15-6-7-16(20(26)27-2)13-17(15)22-19(25)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+2
InChIKeyIEPAMYCOJVAJSA-UHFFFAOYSA-P
XLogP-0.06
TPSA77.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
methyl 3-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-4-methylbenzoate
CID 9223118
methyl 2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8547331
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
methyl 4-methyl-3-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
CID 8543283
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate (CID 8545947) is methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is IEPAMYCOJVAJSA-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24N4O3/c1-15-6-7-16(20(26)27-2)13-17(15)22-19(25)14-23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+2.
What are the key properties of methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 370.45 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8545947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).